GENERAL INFO

Title: 000082094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 26 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1416.94555365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0082 -2.8966 -0.0840 2.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9517 -178.9719 -191.4918 -0.0310 -0.0153 4.7885

JOB |

Energies

Energy Value Units
SCF Done: -1416.94542328 Eh
Zero-point correction 0.476510 Eh
Thermal correction to Energy 0.506221 Eh
Thermal correction to Enthalpy 0.507165 Eh
Thermal correction to Gibbs Free Energy 0.415168 Eh
Sum of electronic and zero-point Energies -1416.468913 Eh
Sum of electronic and thermal Energies -1416.439202 Eh
Sum of electronic and thermal Enthalpies -1416.438258 Eh
Sum of electronic and thermal Free Energies -1416.530255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -2.8859 0.2637 2.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9543 -178.2900 -192.4645 -0.0017 -0.0040 3.2632

Report data Creative Commons License
This HTML file Creative Commons License